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BDBM50049158 (R)-2-((S)-4-Carboxy-4-{2-fluoro-4-[methyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-butyrylamino)-pentanedioic acid; TFA::CHEMBL263325

SMILES: CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c1

InChI Key: InChIKey=IPNHEFBSONXHHR-YADHBBJMSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50049158   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


(Mus musculus)
BDBM50049158
PNG
((R)-2-((S)-4-Carboxy-4-{2-fluoro-4-[methyl-(2-meth...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C28H30FN5O9/c1-14-30-20-6-3-15(11-18(20)26(39)31-14)13-34(2)16-4-5-17(19(29)12-16)25(38)33-22(28(42)43)7-9-23(35)32-21(27(40)41)8-10-24(36)37/h3-6,11-12,21-22H,7-10,13H2,1-2H3,(H,32,35)(H,33,38)(H,36,37)(H,40,41)(H,42,43)(H,30,31,39)/t21-,22+/m1/s1
PDB
MMDB

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Similars

Article
PubMed
n/an/a 8.80n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair